ACCESSION: MSBNK-LCSB-LU027703
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 277
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10604
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Butralin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁N₃O₄
CH$EXACT_MASS: 295.1532
CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
CH$LINK: CAS 33629-47-9
CH$LINK: CHEBI 81847
CH$LINK: KEGG C18582
CH$LINK: PUBCHEM CID:36565
CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33600

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.167 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1323302.90625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-006t-1970000000-faa3ff61ae39de0e2787
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.74
  117.0699 C9H9+ 1 117.0699 -0.22
  119.0857 C9H11+ 1 119.0855 1.46
  132.081 C9H10N+ 1 132.0808 2.01
  133.1011 C10H13+ 1 133.1012 -0.87
  145.1014 C11H13+ 1 145.1012 1.42
  147.1169 C11H15+ 1 147.1168 0.71
  159.0916 C10H11N2+ 1 159.0917 -0.64
  161.0711 C9H9N2O+ 1 161.0709 0.88
  208.0718 C9H10N3O3+ 2 208.0717 0.54
  222.0876 C10H12N3O3+ 2 222.0873 1.25
  223.0952 C10H13N3O3+ 2 223.0951 0.1
  225.0732 C9H11N3O4+ 1 225.0744 -5.3
  240.0982 C10H14N3O4+ 1 240.0979 1.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0699 16068.7 242
  117.0699 8816.6 132
  119.0857 3181.6 47
  132.081 3233.4 48
  133.1011 2393.5 36
  145.1014 10187.4 153
  147.1169 66287.7 999
  159.0916 3303.5 49
  161.0711 3264 49
  208.0718 3389.4 51
  222.0876 44236.6 666
  223.0952 9497.7 143
  225.0732 1807.2 27
  240.0982 24990.9 376
//